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    S-Equol

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 70,165Xls

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    2D Structure
    Also known as: 531-95-3, (s)-3-(4-hydroxyphenyl)chroman-7-ol, (s)-equol, (-)-(s)-equol, S-equol, (-)-equol
    Molecular Formula
    C15H14O3
    Molecular Weight
    242.27  g/mol
    InChI Key
    ADFCQWZHKCXPAJ-GFCCVEGCSA-N
    FDA UNII
    2T6D2HPX7Q
    A non-steroidal ESTROGEN generated when soybean products are metabolized by certain bacteria in the intestines.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
    2.1.2 InChI
    InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
    2.1.3 InChI Key
    ADFCQWZHKCXPAJ-GFCCVEGCSA-N
    2.1.4 Canonical SMILES
    C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
    2.1.5 Isomeric SMILES
    C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
    2.2 Other Identifiers
    2.2.1 UNII
    2T6D2HPX7Q
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (+-)-isomer Of Equol

    2. 3' Hydroxy Equol

    3. 3'-hydroxy-equol

    4. 4' Methoxy 7 Isoflavanol

    5. 4' O Methyl Equol

    6. 4'-methoxy-7-isoflavanol

    7. 4'-o-methyl Equol

    8. 6' Hydroxy Equol

    9. 6'-hydroxy-equol

    10. Equol, 4'-o-methyl

    2.3.2 Depositor-Supplied Synonyms

    1. 531-95-3

    2. (s)-3-(4-hydroxyphenyl)chroman-7-ol

    3. (s)-equol

    4. (-)-(s)-equol

    5. S-equol

    6. (-)-equol

    7. 4',7-dihydroxyisoflavan

    8. (s)-3,4-dihydro-3-(4-hydroxyphenyl)-2h-1-benzopyran-7-ol

    9. 4',7-isoflavandiol

    10. 2h-1-benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3s)-

    11. 2t6d2hpx7q

    12. Chembl198877

    13. (3s)-3-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-ol

    14. Chebi:34741

    15. (s)-(-)-4',7-isoflavandiol

    16. (3s)-3-(4-hydroxyphenyl)chroman-7-ol

    17. (3s)-3,4-dihydro-3-(4-hydroxyphenyl)-2h-1-benzopyran-7-ol

    18. Ccris 9222

    19. 7,4'-isoflavandiol

    20. Einecs 208-522-2

    21. Equol, (-)-

    22. Unii-2t6d2hpx7q

    23. Aus-131

    24. (?)-equol

    25. (3s)-equol

    26. Equol [inci]

    27. Equol (s)-form

    28. Equol [mi]

    29. Se 5oh

    30. Schembl43647

    31. Bidd:er0148

    32. Equol, (s)-

    33. Dtxsid0022309

    34. (3s)-3-(4-hydroxyphenyl)-3,4-dihydro-2h-chromen-7-ol

    35. Aus 131

    36. 3,4-dihydro-3-(4-hydroxyphenyl)-(s)-2h-1-benzopyran-7-ol

    37. S-equol, >=97% (hplc)

    38. Zinc388661

    39. Act03253

    40. Bcp13598

    41. Ex-a1354

    42. Bdbm50410528

    43. Mfcd00200962

    44. S2450

    45. Akos016842347

    46. Ccg-266891

    47. Cs-7937

    48. Db11674

    49. (3s)-3-(4-hydroxyphenyl)-7-chromanol

    50. Ncgc00386208-01

    51. Ac-34078

    52. As-71147

    53. (s) -3- (4-hydroxyphenyl) Chroman-7-ol

    54. Hy-100583

    55. Sw219593-1

    56. F17393

    57. 531d953

    58. A829437

    59. Q5384747

    2.4 Create Date
    2005-07-09
    3 Chemical and Physical Properties
    Molecular Weight 242.27 g/mol
    Molecular Formula C15H14O3
    XLogP33
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area49.7
    Heavy Atom Count18
    Formal Charge0
    Complexity273
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Phytoestrogens

    Compounds derived from plants, primarily ISOFLAVONES that mimic or modulate endogenous estrogens, usually by binding to ESTROGEN RECEPTORS. (See all compounds classified as Phytoestrogens.)